I am involved in a number of projects, certainly too much for my
available time!

Shape Signatures is a
novel and promising technique, based on ray-tracing, for
compactly representing the shapes of molecules and receptor
sites. (Patent protection for this method has been applied for
through GenChemiCs,
LLC) A manuscript describing the method in detail is in
the works, but in the meantime, please go to the shape
signatures home page (link above) to see several powerpoint
presentations that describe the method and show results for
both ligand- and receptor-based searching.

ALMS is an application based on the
SYBYL molecular modelling package from (Tripos, Inc. which
allows the combinatorial construction and evaluation of ligands in a specified
receptor site.

I have started a new project with colleague Michael Bruist on the topic of automatic identification of
binding sites in proteins. This borrows some methodology from Shape Signatures and a clustering method from the
world of image analysis. Here is a link to a poster that will be presented at the
upcoming ISMB meeting in Glasgow, Scotland.